(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine

C20H25NO2 — CID 127053214

IUPAC(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine
SMILESCc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NO2/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-20(14-21)15-23-19-6-4-3-5-7-19/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-/m0/s1
InChIKeyRCLGMAULHHYOJD-FQEVSTJZSA-N
MW311.43 g/mol
LogP3.58
Rot. Bonds5

About (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine

(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine (PubChem CID 127053214) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine
PubChem CID127053214
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine
SMILESCc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NO2/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-20(14-21)15-23-19-6-4-3-5-7-19/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-/m0/s1
InChIKeyRCLGMAULHHYOJD-FQEVSTJZSA-N
XLogP3.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine?
The IUPAC name of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine (CID 127053214) is (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine.
What is the SMILES notation for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine?
The canonical SMILES for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine is Cc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C.
What is the InChIKey of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine?
The InChIKey is RCLGMAULHHYOJD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO2/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-20(14-21)15-23-19-6-4-3-5-7-19/h3-9,12,20H,10-11,13-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine?
(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine has a molecular weight of 311.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenoxymethyl)morpholine is sourced from PubChem (CID 127053214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).